4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-3-pyridinyl]benzoic acid

C18H19NO5 — CID 18617646

IUPAC4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-3-pyridinyl]benzoic acid
SMILESCC(C)(C)OC(=O)Cn1cc(-c2ccc(C(=O)O)cc2)ccc1=O
InChIInChI=1S/C18H19NO5/c1-18(2,3)24-16(21)11-19-10-14(8-9-15(19)20)12-4-6-13(7-5-12)17(22)23/h4-10H,11H2,1-3H3,(H,22,23)
InChIKeyNSMWLAOCWRWIQV-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.56
Rot. Bonds4

About 4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-3-pyridinyl]benzoic acid

4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-3-pyridinyl]benzoic acid (PubChem CID 18617646) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is 4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-3-pyridinyl]benzoic acid
PubChem CID18617646
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-3-pyridinyl]benzoic acid
SMILESCC(C)(C)OC(=O)Cn1cc(-c2ccc(C(=O)O)cc2)ccc1=O
InChIInChI=1S/C18H19NO5/c1-18(2,3)24-16(21)11-19-10-14(8-9-15(19)20)12-4-6-13(7-5-12)17(22)23/h4-10H,11H2,1-3H3,(H,22,23)
InChIKeyNSMWLAOCWRWIQV-UHFFFAOYSA-N
XLogP2.56
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-3-pyridinyl]benzoic acid?
The IUPAC name of 4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-3-pyridinyl]benzoic acid (CID 18617646) is 4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-3-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-3-pyridinyl]benzoic acid?
The canonical SMILES for 4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-3-pyridinyl]benzoic acid is CC(C)(C)OC(=O)Cn1cc(-c2ccc(C(=O)O)cc2)ccc1=O.
What is the InChIKey of 4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-3-pyridinyl]benzoic acid?
The InChIKey is NSMWLAOCWRWIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-18(2,3)24-16(21)11-19-10-14(8-9-15(19)20)12-4-6-13(7-5-12)17(22)23/h4-10H,11H2,1-3H3,(H,22,23).
What are the key properties of 4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-3-pyridinyl]benzoic acid?
4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-3-pyridinyl]benzoic acid has a molecular weight of 329.35 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-3-pyridinyl]benzoic acid is sourced from PubChem (CID 18617646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).